Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 53 15 1535 1535 232 Max 54 54 16 1538 1538 235 Sum 1915 1915 547 55345 55345 8393 bravais-lattice index = 14 lattice parameter (alat) = 9.3163 a.u. unit-cell volume = 571.7533 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.316252 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 55345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 388, 80) NL pseudopotentials 0.60 Mb ( 194, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1536) G-vector shells 0.00 Mb ( 410) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 388, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.50 Mb ( 204, 2, 80) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 65.99441, renormalised to 66.00000 Starting wfc are 118 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 20.2 secs total energy = -680.78907716 Ry Harris-Foulkes estimate = -691.21462503 Ry estimated scf accuracy < 11.92545865 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 37.1 secs total energy = -674.87568267 Ry Harris-Foulkes estimate = -730.28011510 Ry estimated scf accuracy < 259.44127567 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 55.1 secs total energy = -691.06624240 Ry Harris-Foulkes estimate = -696.02171108 Ry estimated scf accuracy < 26.13994183 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 64.8 secs total energy = -691.72459252 Ry Harris-Foulkes estimate = -691.95163250 Ry estimated scf accuracy < 15.78817584 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 74.8 secs total energy = -691.61209264 Ry Harris-Foulkes estimate = -691.75289402 Ry estimated scf accuracy < 14.93599399 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 84.9 secs total energy = -691.59078464 Ry Harris-Foulkes estimate = -691.62262837 Ry estimated scf accuracy < 14.38947692 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 95.0 secs total energy = -691.31311160 Ry Harris-Foulkes estimate = -691.59708995 Ry estimated scf accuracy < 14.19150963 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 104.6 secs total energy = -690.86826121 Ry Harris-Foulkes estimate = -691.32457982 Ry estimated scf accuracy < 12.32826955 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 114.7 secs total energy = -690.85000384 Ry Harris-Foulkes estimate = -690.90548322 Ry estimated scf accuracy < 7.65070610 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 124.3 secs total energy = -689.32323416 Ry Harris-Foulkes estimate = -690.85392383 Ry estimated scf accuracy < 6.94336654 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 133.5 secs total energy = -691.38375219 Ry Harris-Foulkes estimate = -691.74821679 Ry estimated scf accuracy < 15.61476675 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 142.5 secs total energy = -691.31476114 Ry Harris-Foulkes estimate = -691.40353932 Ry estimated scf accuracy < 13.95177279 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 152.6 secs total energy = -691.57945374 Ry Harris-Foulkes estimate = -691.31952925 Ry estimated scf accuracy < 13.37824313 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 162.0 secs total energy = -689.98263694 Ry Harris-Foulkes estimate = -691.59415543 Ry estimated scf accuracy < 15.28715151 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 171.2 secs total energy = -690.54771956 Ry Harris-Foulkes estimate = -690.61970907 Ry estimated scf accuracy < 0.37513714 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 3.9 total cpu time spent up to now is 182.5 secs total energy = -690.55530415 Ry Harris-Foulkes estimate = -690.62315483 Ry estimated scf accuracy < 1.47472173 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 1.1 total cpu time spent up to now is 191.1 secs total energy = -690.58493792 Ry Harris-Foulkes estimate = -690.58972843 Ry estimated scf accuracy < 0.01734597 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 4.8 total cpu time spent up to now is 205.8 secs total energy = -690.58922717 Ry Harris-Foulkes estimate = -690.62481875 Ry estimated scf accuracy < 1.25997044 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 2.1 total cpu time spent up to now is 215.5 secs total energy = -690.55564525 Ry Harris-Foulkes estimate = -690.59650449 Ry estimated scf accuracy < 0.38736482 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 3.9 total cpu time spent up to now is 228.8 secs total energy = -690.56676801 Ry Harris-Foulkes estimate = -690.60721848 Ry estimated scf accuracy < 0.86541950 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 3.0 total cpu time spent up to now is 239.3 secs total energy = -690.58892341 Ry Harris-Foulkes estimate = -690.58854255 Ry estimated scf accuracy < 0.00749462 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 249.3 secs total energy = -690.58807087 Ry Harris-Foulkes estimate = -690.58923589 Ry estimated scf accuracy < 0.03652366 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 258.7 secs total energy = -690.58839966 Ry Harris-Foulkes estimate = -690.58851562 Ry estimated scf accuracy < 0.00368172 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 267.9 secs total energy = -690.58845019 Ry Harris-Foulkes estimate = -690.58844342 Ry estimated scf accuracy < 0.00077781 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 1.7 total cpu time spent up to now is 277.0 secs total energy = -690.58840404 Ry Harris-Foulkes estimate = -690.58846121 Ry estimated scf accuracy < 0.00070594 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.2 total cpu time spent up to now is 286.3 secs total energy = -690.58841417 Ry Harris-Foulkes estimate = -690.58842280 Ry estimated scf accuracy < 0.00019151 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.1 total cpu time spent up to now is 296.4 secs total energy = -690.58841580 Ry Harris-Foulkes estimate = -690.58841972 Ry estimated scf accuracy < 0.00005272 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-08, avg # of iterations = 2.9 total cpu time spent up to now is 306.3 secs total energy = -690.58841696 Ry Harris-Foulkes estimate = -690.58841828 Ry estimated scf accuracy < 0.00001101 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.4 total cpu time spent up to now is 316.8 secs total energy = -690.58841780 Ry Harris-Foulkes estimate = -690.58841795 Ry estimated scf accuracy < 0.00000078 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.9 total cpu time spent up to now is 330.5 secs total energy = -690.58841807 Ry Harris-Foulkes estimate = -690.58841809 Ry estimated scf accuracy < 0.00000008 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 340.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -65.4248 -65.4248 -35.1879 -35.1879 -33.9822 -33.9822 -33.9822 -33.9822 -28.3639 -28.3639 -9.4630 -9.4630 -8.0508 -8.0508 -8.0508 -8.0508 5.4643 5.4643 9.0441 9.0441 9.5114 9.5114 9.5466 9.5466 9.5466 9.5466 10.3522 10.3522 10.3522 10.3522 10.4194 10.4194 10.4802 10.4802 10.4802 10.4802 11.7296 11.7296 11.7296 11.7296 11.9075 11.9075 11.9075 11.9075 11.9852 11.9852 12.0670 12.0670 12.0670 12.0670 12.1684 12.1684 12.1684 12.1684 12.1861 12.1861 12.3717 12.3717 12.3923 12.3923 12.3923 12.3923 13.0505 13.0505 13.0993 13.0993 13.0993 13.0993 13.6869 13.6869 13.7161 13.7161 13.7161 13.7161 13.8005 13.8005 15.6820 15.6820 15.6820 15.6820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 6903 PWs) bands (ev): -65.4280 -65.4280 -35.1880 -35.1880 -33.9824 -33.9824 -33.9823 -33.9823 -28.3635 -28.3635 -9.4655 -9.4655 -8.0572 -8.0572 -8.0513 -8.0512 5.7632 5.7632 9.1034 9.1034 9.5420 9.5420 9.5755 9.5755 9.5811 9.5844 10.2285 10.2285 10.3908 10.4104 10.4447 10.4447 10.5248 10.5356 10.5375 10.5375 11.5226 11.5599 11.5608 11.5608 11.6935 11.6935 11.7935 11.8137 11.8239 11.8239 11.9705 12.0504 12.0543 12.0543 12.1076 12.1076 12.1619 12.1619 12.2043 12.2108 12.2108 12.2309 12.5445 12.5445 12.5462 12.5507 12.7610 12.7610 12.9986 13.0056 13.0056 13.0305 13.0901 13.0901 13.7642 13.7665 13.7665 13.8151 14.4621 14.4621 15.7600 15.7600 15.7620 15.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2270 0.1497 0.1497 0.0273 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 6892 PWs) bands (ev): -65.4273 -65.4273 -35.1881 -35.1881 -33.9825 -33.9825 -33.9823 -33.9823 -28.3627 -28.3627 -9.4704 -9.4704 -8.0698 -8.0698 -8.0524 -8.0522 6.5845 6.5845 8.8953 8.8953 9.6467 9.6467 9.6729 9.6773 9.7625 9.7625 9.9469 9.9469 10.5053 10.5311 10.5537 10.5537 10.6824 10.7030 10.7103 10.7103 11.0835 11.0835 11.2031 11.2066 11.2066 11.2395 11.3162 11.3162 11.4177 11.4641 11.5125 11.5125 12.0022 12.0229 12.0376 12.0376 12.1353 12.1353 12.1891 12.1891 12.2531 12.2611 12.6957 12.6957 12.7132 12.7435 12.7435 12.7531 12.9352 12.9545 12.9577 12.9577 13.0862 13.0862 14.0045 14.0045 14.0161 14.0331 14.4879 14.4879 16.0056 16.0056 16.0139 16.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9687 0.8825 0.8559 0.8559 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 6934 PWs) bands (ev): -65.4305 -65.4305 -35.1881 -35.1881 -33.9826 -33.9826 -33.9824 -33.9824 -28.3623 -28.3623 -9.4729 -9.4729 -8.0760 -8.0760 -8.0528 -8.0528 7.4265 7.4265 8.2512 8.2512 9.6897 9.6897 9.7124 9.7124 9.7354 9.7354 10.1063 10.1063 10.6119 10.6119 10.6652 10.6652 10.7873 10.7873 10.8383 10.8383 10.8674 10.8674 10.8790 10.8790 10.9680 10.9680 10.9740 10.9740 11.2488 11.2488 11.3455 11.3455 12.0040 12.0040 12.0237 12.0237 12.1289 12.1289 12.2195 12.2195 12.2929 12.2929 12.6533 12.6533 12.6701 12.6701 12.9597 12.9597 12.9645 12.9645 12.9846 12.9846 13.0878 13.0878 14.1533 14.1533 14.2220 14.2220 14.2456 14.2456 16.3454 16.3454 16.3682 16.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8363 0.8363 0.7820 0.7820 0.4500 0.4500 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 6903 PWs) bands (ev): -65.4280 -65.4280 -35.1880 -35.1880 -33.9824 -33.9824 -33.9823 -33.9823 -28.3635 -28.3635 -9.4655 -9.4655 -8.0572 -8.0572 -8.0513 -8.0512 5.7632 5.7632 9.1034 9.1034 9.5420 9.5420 9.5755 9.5755 9.5811 9.5844 10.2285 10.2285 10.3908 10.4104 10.4447 10.4447 10.5248 10.5356 10.5375 10.5375 11.5226 11.5599 11.5608 11.5608 11.6935 11.6935 11.7935 11.8137 11.8239 11.8239 11.9704 12.0504 12.0543 12.0543 12.1076 12.1076 12.1619 12.1619 12.2043 12.2108 12.2108 12.2309 12.5445 12.5445 12.5462 12.5507 12.7610 12.7610 12.9986 13.0056 13.0056 13.0306 13.0901 13.0901 13.7642 13.7665 13.7665 13.8151 14.4621 14.4621 15.7600 15.7600 15.7620 15.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2270 0.1497 0.1496 0.0273 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 6903 PWs) bands (ev): -65.4280 -65.4280 -35.1880 -35.1880 -33.9824 -33.9824 -33.9823 -33.9823 -28.3633 -28.3633 -9.4663 -9.4663 -8.0575 -8.0575 -8.0532 -8.0532 5.8605 5.8605 9.1523 9.1523 9.3994 9.3994 9.6508 9.6508 9.6750 9.6750 10.2199 10.2199 10.4351 10.4351 10.4835 10.4835 10.5153 10.5153 10.5598 10.5598 11.4577 11.4577 11.5106 11.5106 11.6865 11.6865 11.7629 11.7629 11.7783 11.7783 11.9268 11.9268 11.9620 11.9620 12.0750 12.0750 12.1265 12.1265 12.3324 12.3324 12.3486 12.3486 12.3998 12.3998 12.4413 12.4413 12.7749 12.7749 12.9834 12.9834 12.9910 12.9910 13.0372 13.0372 13.9487 13.9487 13.9642 13.9642 14.0568 14.0568 15.8222 15.8222 16.0669 16.0669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4722 0.4721 0.3394 0.3393 0.0170 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 6919 PWs) bands (ev): -65.4293 -65.4293 -35.1881 -35.1881 -33.9826 -33.9825 -33.9823 -33.9823 -28.3627 -28.3627 -9.4705 -9.4701 -8.0673 -8.0667 -8.0551 -8.0549 6.5019 6.5033 9.1185 9.1254 9.3759 9.3817 9.7914 9.7939 9.8271 9.8285 10.0659 10.0749 10.5105 10.5294 10.5446 10.5469 10.6192 10.6192 10.7277 10.7295 11.1226 11.1473 11.2306 11.2385 11.2736 11.3003 11.3284 11.3330 11.5040 11.5122 11.6166 11.6274 11.8686 11.8803 11.9362 11.9453 12.0721 12.0801 12.2081 12.2320 12.2704 12.2758 12.4951 12.5035 12.6182 12.6283 12.7909 12.8171 12.8902 12.8919 13.0115 13.0215 13.0621 13.0666 13.5669 13.5820 14.1674 14.1691 14.4823 14.5019 16.0415 16.0489 16.3543 16.3713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9987 0.1022 0.0515 0.0027 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 6919 PWs) bands (ev): -65.4295 -65.4295 -35.1882 -35.1881 -33.9827 -33.9825 -33.9824 -33.9824 -28.3622 -28.3621 -9.4739 -9.4732 -8.0750 -8.0737 -8.0566 -8.0564 7.4415 7.4490 8.5402 8.5511 9.5062 9.5190 9.7929 9.8018 9.8605 9.8615 10.1284 10.1373 10.5192 10.5273 10.6118 10.6164 10.6821 10.6856 10.8213 10.8229 10.8634 10.8664 10.9179 10.9238 11.0128 11.0254 11.0520 11.0821 11.2638 11.2724 11.3594 11.3650 11.8661 11.8787 11.9256 11.9593 12.0136 12.0455 12.1531 12.1790 12.2449 12.2516 12.6727 12.6952 12.7094 12.7231 12.8232 12.8251 12.8793 12.9018 12.9843 12.9886 13.0975 13.1106 13.4825 13.4837 14.3490 14.3497 14.5226 14.5303 16.4309 16.4404 16.4561 16.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9972 0.4554 0.3798 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 6904 PWs) bands (ev): -65.4283 -65.4283 -35.1881 -35.1881 -33.9826 -33.9825 -33.9823 -33.9823 -28.3623 -28.3622 -9.4731 -9.4724 -8.0732 -8.0719 -8.0561 -8.0560 7.1323 7.1376 8.8040 8.8143 9.4919 9.4931 9.7237 9.7263 9.8448 9.8492 10.0399 10.0456 10.5268 10.5290 10.6483 10.6689 10.7353 10.7368 10.7658 10.7711 10.8622 10.8889 10.9483 10.9634 11.0257 11.0351 11.1391 11.1399 11.3655 11.3663 11.5078 11.5217 11.8860 11.8943 11.9396 11.9544 12.0200 12.0234 12.1422 12.1677 12.2935 12.3028 12.5786 12.5912 12.6749 12.6784 12.8555 12.8603 12.8814 12.8995 13.0067 13.0136 13.1002 13.1180 13.4530 13.4641 14.1866 14.1882 14.8101 14.8308 16.1018 16.1073 16.4851 16.5006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9977 0.1391 0.0886 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 6909 PWs) bands (ev): -65.4285 -65.4285 -35.1881 -35.1880 -33.9825 -33.9824 -33.9823 -33.9823 -28.3629 -28.3629 -9.4689 -9.4686 -8.0644 -8.0637 -8.0536 -8.0535 6.2347 6.2360 9.1574 9.1631 9.4720 9.4741 9.5836 9.5865 9.7650 9.7654 10.0822 10.0882 10.4685 10.4757 10.5180 10.5303 10.5842 10.5993 10.6660 10.6728 11.1891 11.2132 11.3688 11.3885 11.4739 11.5065 11.5424 11.5446 11.6250 11.6384 11.6475 11.6627 11.9577 11.9677 12.0038 12.0110 12.1115 12.1236 12.1979 12.2697 12.2853 12.2879 12.4443 12.4792 12.5888 12.6197 12.8184 12.8226 12.9257 12.9380 12.9534 12.9810 13.0933 13.1065 13.5718 13.5987 13.8408 13.8634 14.8180 14.8481 15.8411 15.8472 16.2240 16.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9842 0.9619 0.8902 0.5160 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 6892 PWs) bands (ev): -65.4273 -65.4273 -35.1881 -35.1881 -33.9825 -33.9825 -33.9823 -33.9823 -28.3627 -28.3627 -9.4704 -9.4704 -8.0698 -8.0698 -8.0524 -8.0522 6.5845 6.5845 8.8953 8.8953 9.6467 9.6467 9.6729 9.6773 9.7625 9.7625 9.9469 9.9469 10.5053 10.5311 10.5537 10.5537 10.6824 10.7030 10.7103 10.7103 11.0835 11.0835 11.2031 11.2066 11.2066 11.2396 11.3162 11.3162 11.4178 11.4641 11.5126 11.5126 12.0022 12.0229 12.0376 12.0376 12.1353 12.1353 12.1891 12.1891 12.2531 12.2611 12.6957 12.6957 12.7132 12.7435 12.7435 12.7531 12.9352 12.9545 12.9577 12.9577 13.0862 13.0862 14.0045 14.0045 14.0161 14.0331 14.4879 14.4879 16.0056 16.0056 16.0139 16.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9687 0.8826 0.8560 0.8560 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 6919 PWs) bands (ev): -65.4293 -65.4293 -35.1881 -35.1881 -33.9826 -33.9825 -33.9824 -33.9824 -28.3627 -28.3627 -9.4705 -9.4701 -8.0673 -8.0667 -8.0551 -8.0549 6.5019 6.5033 9.1185 9.1254 9.3759 9.3817 9.7914 9.7939 9.8271 9.8285 10.0659 10.0748 10.5105 10.5294 10.5446 10.5468 10.6192 10.6193 10.7278 10.7296 11.1226 11.1474 11.2306 11.2385 11.2736 11.3003 11.3284 11.3331 11.5041 11.5122 11.6166 11.6274 11.8686 11.8803 11.9362 11.9453 12.0721 12.0801 12.2081 12.2320 12.2704 12.2758 12.4951 12.5035 12.6181 12.6283 12.7909 12.8171 12.8902 12.8919 13.0115 13.0215 13.0621 13.0666 13.5669 13.5821 14.1674 14.1691 14.4823 14.5019 16.0415 16.0489 16.3543 16.3713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9987 0.1022 0.0516 0.0028 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 6951 PWs) bands (ev): -65.4318 -65.4318 -35.1882 -35.1882 -33.9826 -33.9826 -33.9825 -33.9825 -28.3623 -28.3623 -9.4726 -9.4726 -8.0703 -8.0703 -8.0581 -8.0581 6.9227 6.9227 9.0045 9.0045 9.4783 9.4783 9.9995 9.9995 10.0288 10.0288 10.0591 10.0591 10.4913 10.4913 10.7067 10.7067 10.7478 10.7478 10.7629 10.7630 10.8660 10.8660 10.9825 10.9825 11.2304 11.2304 11.2628 11.2628 11.2808 11.2808 11.3823 11.3823 11.7226 11.7226 11.7482 11.7482 12.0615 12.0615 12.2328 12.2328 12.2500 12.2500 12.3021 12.3021 12.3933 12.3933 12.8693 12.8693 12.9318 12.9318 12.9485 12.9485 13.0608 13.0608 13.7546 13.7546 14.3522 14.3522 14.3780 14.3780 16.1415 16.1415 16.2168 16.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9754 0.9754 0.9209 0.9209 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6915 PWs) bands (ev): -65.4294 -65.4294 -35.1882 -35.1881 -33.9827 -33.9826 -33.9824 -33.9824 -28.3619 -28.3618 -9.4753 -9.4746 -8.0747 -8.0734 -8.0609 -8.0607 7.6929 7.6983 8.7334 8.7400 9.3909 9.4046 9.9949 10.0002 10.1913 10.1980 10.2622 10.2685 10.4052 10.4159 10.5027 10.5079 10.6227 10.6391 10.7539 10.7574 10.8839 10.9031 10.9203 10.9327 10.9711 10.9740 11.0978 11.1102 11.2084 11.2176 11.2653 11.2782 11.5968 11.6120 11.6520 11.6553 11.9913 11.9951 12.0483 12.0698 12.1764 12.1928 12.3798 12.3915 12.5185 12.5366 12.8894 12.8995 12.9389 12.9482 13.0306 13.0339 13.1136 13.1268 13.4972 13.5308 14.2896 14.3075 14.4915 14.4923 16.2924 16.3029 16.4264 16.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9977 0.9594 0.9228 0.0272 0.0215 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 6895 PWs) bands (ev): -65.4280 -65.4280 -35.1882 -35.1881 -33.9826 -33.9825 -33.9824 -33.9824 -28.3619 -28.3618 -9.4756 -9.4744 -8.0745 -8.0721 -8.0621 -8.0614 7.8800 7.8963 8.7722 8.7821 9.1127 9.1240 9.8936 9.8964 10.0091 10.0096 10.1961 10.1997 10.4936 10.5093 10.5484 10.5658 10.5922 10.6283 10.6511 10.6723 10.7938 10.8174 10.8454 10.8799 10.9748 11.0039 11.1566 11.1645 11.3616 11.3636 11.5825 11.5981 11.6102 11.6438 11.7149 11.7312 11.8599 11.8839 11.9058 11.9153 12.2771 12.2887 12.4852 12.4889 12.6694 12.6771 12.8450 12.8770 12.9144 12.9255 13.0797 13.0916 13.1106 13.1257 13.2581 13.2582 14.4054 14.4167 14.4520 14.4559 16.3931 16.3962 16.5424 16.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9930 0.9845 0.0008 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 6904 PWs) bands (ev): -65.4283 -65.4283 -35.1881 -35.1881 -33.9826 -33.9825 -33.9824 -33.9823 -28.3623 -28.3622 -9.4731 -9.4724 -8.0732 -8.0719 -8.0561 -8.0560 7.1323 7.1376 8.8040 8.8143 9.4919 9.4931 9.7237 9.7263 9.8448 9.8492 10.0399 10.0456 10.5268 10.5290 10.6483 10.6688 10.7353 10.7368 10.7658 10.7711 10.8623 10.8889 10.9483 10.9634 11.0257 11.0351 11.1391 11.1399 11.3656 11.3663 11.5078 11.5218 11.8860 11.8943 11.9396 11.9544 12.0199 12.0234 12.1422 12.1677 12.2934 12.3028 12.5786 12.5912 12.6749 12.6784 12.8555 12.8603 12.8814 12.8995 13.0067 13.0136 13.1002 13.1180 13.4530 13.4641 14.1866 14.1882 14.8101 14.8308 16.1018 16.1073 16.4851 16.5006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9977 0.1391 0.0886 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 6934 PWs) bands (ev): -65.4305 -65.4305 -35.1881 -35.1881 -33.9826 -33.9826 -33.9824 -33.9824 -28.3623 -28.3623 -9.4729 -9.4729 -8.0760 -8.0760 -8.0528 -8.0528 7.4265 7.4265 8.2512 8.2512 9.6896 9.6896 9.7124 9.7124 9.7354 9.7354 10.1063 10.1063 10.6119 10.6119 10.6652 10.6652 10.7873 10.7873 10.8384 10.8384 10.8674 10.8674 10.8790 10.8790 10.9681 10.9681 10.9741 10.9741 11.2489 11.2489 11.3456 11.3456 12.0040 12.0040 12.0237 12.0237 12.1288 12.1288 12.2195 12.2195 12.2928 12.2928 12.6533 12.6533 12.6701 12.6701 12.9597 12.9597 12.9645 12.9645 12.9846 12.9846 13.0878 13.0878 14.1533 14.1533 14.2220 14.2220 14.2456 14.2456 16.3454 16.3454 16.3682 16.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8364 0.8364 0.7821 0.7821 0.4499 0.4499 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 6919 PWs) bands (ev): -65.4295 -65.4295 -35.1882 -35.1881 -33.9826 -33.9825 -33.9824 -33.9824 -28.3622 -28.3621 -9.4739 -9.4732 -8.0750 -8.0737 -8.0566 -8.0564 7.4415 7.4490 8.5402 8.5511 9.5062 9.5190 9.7928 9.8018 9.8604 9.8615 10.1284 10.1373 10.5192 10.5273 10.6118 10.6164 10.6821 10.6856 10.8213 10.8229 10.8635 10.8665 10.9179 10.9238 11.0128 11.0254 11.0520 11.0821 11.2639 11.2724 11.3595 11.3651 11.8661 11.8787 11.9256 11.9592 12.0136 12.0454 12.1531 12.1789 12.2449 12.2516 12.6727 12.6952 12.7094 12.7231 12.8232 12.8251 12.8793 12.9018 12.9843 12.9886 13.0975 13.1106 13.4825 13.4837 14.3490 14.3497 14.5226 14.5303 16.4309 16.4404 16.4561 16.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9972 0.4555 0.3799 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 6915 PWs) bands (ev): -65.4294 -65.4294 -35.1882 -35.1881 -33.9827 -33.9825 -33.9824 -33.9824 -28.3619 -28.3618 -9.4753 -9.4746 -8.0747 -8.0734 -8.0609 -8.0607 7.6929 7.6983 8.7334 8.7400 9.3909 9.4046 9.9949 10.0002 10.1913 10.1980 10.2622 10.2685 10.4052 10.4159 10.5027 10.5079 10.6227 10.6391 10.7539 10.7574 10.8839 10.9031 10.9203 10.9327 10.9711 10.9740 11.0978 11.1102 11.2084 11.2177 11.2653 11.2782 11.5968 11.6120 11.6519 11.6553 11.9913 11.9951 12.0483 12.0698 12.1764 12.1928 12.3798 12.3915 12.5185 12.5366 12.8894 12.8995 12.9389 12.9482 13.0306 13.0339 13.1135 13.1268 13.4972 13.5308 14.2896 14.3075 14.4915 14.4923 16.2924 16.3029 16.4264 16.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9977 0.9594 0.9228 0.0272 0.0215 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 6918 PWs) bands (ev): -65.4296 -65.4296 -35.1882 -35.1882 -33.9826 -33.9826 -33.9824 -33.9824 -28.3617 -28.3617 -9.4757 -9.4757 -8.0763 -8.0763 -8.0606 -8.0606 8.0843 8.0843 8.3711 8.3711 9.5442 9.5442 10.2316 10.2316 10.3011 10.3011 10.3135 10.3135 10.3962 10.3962 10.4221 10.4221 10.7441 10.7441 10.7568 10.7568 10.8135 10.8135 10.8967 10.8967 10.9633 10.9633 11.0593 11.0593 11.2213 11.2213 11.2221 11.2221 11.3432 11.3432 11.3559 11.3559 12.0845 12.0845 12.1085 12.1085 12.1722 12.1722 12.2084 12.2084 12.4379 12.4379 12.8570 12.8570 12.9972 12.9972 13.0177 13.0177 13.1397 13.1397 13.7175 13.7175 14.4958 14.4958 14.5397 14.5397 15.6228 15.6228 16.3326 16.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2450 0.2450 0.0671 0.0671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 6919 PWs) bands (ev): -65.4293 -65.4293 -35.1881 -35.1881 -33.9826 -33.9825 -33.9824 -33.9823 -28.3627 -28.3627 -9.4705 -9.4701 -8.0673 -8.0667 -8.0551 -8.0549 6.5019 6.5033 9.1185 9.1254 9.3759 9.3817 9.7914 9.7939 9.8271 9.8285 10.0659 10.0748 10.5105 10.5294 10.5446 10.5468 10.6192 10.6192 10.7277 10.7295 11.1226 11.1474 11.2306 11.2385 11.2736 11.3003 11.3284 11.3330 11.5041 11.5122 11.6166 11.6274 11.8686 11.8803 11.9362 11.9453 12.0721 12.0801 12.2081 12.2319 12.2704 12.2758 12.4951 12.5035 12.6181 12.6283 12.7909 12.8171 12.8902 12.8919 13.0115 13.0215 13.0621 13.0666 13.5669 13.5821 14.1674 14.1690 14.4823 14.5019 16.0415 16.0489 16.3543 16.3713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9987 0.1022 0.0515 0.0027 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6909 PWs) bands (ev): -65.4285 -65.4285 -35.1881 -35.1880 -33.9825 -33.9824 -33.9823 -33.9823 -28.3629 -28.3629 -9.4689 -9.4686 -8.0644 -8.0637 -8.0536 -8.0535 6.2347 6.2360 9.1574 9.1631 9.4720 9.4741 9.5836 9.5865 9.7650 9.7653 10.0821 10.0882 10.4685 10.4757 10.5180 10.5303 10.5842 10.5994 10.6660 10.6728 11.1892 11.2133 11.3688 11.3885 11.4739 11.5065 11.5424 11.5446 11.6250 11.6384 11.6476 11.6627 11.9577 11.9677 12.0038 12.0110 12.1115 12.1235 12.1979 12.2697 12.2853 12.2879 12.4443 12.4792 12.5888 12.6197 12.8184 12.8226 12.9257 12.9380 12.9534 12.9810 13.0933 13.1064 13.5718 13.5987 13.8409 13.8634 14.8180 14.8481 15.8411 15.8472 16.2240 16.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9842 0.9619 0.8903 0.5161 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 6913 PWs) bands (ev): -65.4291 -65.4291 -35.1882 -35.1881 -33.9827 -33.9825 -33.9824 -33.9824 -28.3622 -28.3621 -9.4739 -9.4730 -8.0724 -8.0708 -8.0593 -8.0589 7.2196 7.2246 9.0396 9.0488 9.2656 9.2700 9.9092 9.9238 9.9325 9.9498 10.1041 10.1075 10.5057 10.5215 10.5974 10.6193 10.6675 10.6806 10.7611 10.7918 10.8422 10.8662 10.9287 10.9521 11.0549 11.0707 11.1743 11.1822 11.3218 11.3430 11.4809 11.4901 11.7002 11.7164 11.8444 11.8643 11.9773 11.9979 12.0798 12.0896 12.2349 12.2397 12.4845 12.5081 12.6020 12.6184 12.8199 12.8660 12.9401 12.9548 13.0346 13.0659 13.1095 13.1281 13.3957 13.4339 13.9364 13.9413 14.8874 14.8993 16.2319 16.2358 16.5460 16.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9557 0.8800 0.0205 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 6904 PWs) bands (ev): -65.4286 -65.4286 -35.1882 -35.1881 -33.9827 -33.9825 -33.9824 -33.9824 -28.3619 -28.3618 -9.4756 -9.4744 -8.0744 -8.0722 -8.0621 -8.0614 7.9066 7.9225 8.6254 8.6404 9.2761 9.2807 9.8303 9.8392 10.0377 10.0415 10.2545 10.2622 10.4058 10.4136 10.5599 10.5703 10.5917 10.6216 10.6728 10.6883 10.7387 10.7779 10.9164 10.9777 11.0194 11.0752 11.1047 11.1411 11.2977 11.3511 11.4244 11.4557 11.6136 11.6262 11.7815 11.8150 11.8615 11.8963 11.9467 11.9661 12.2749 12.2875 12.5271 12.5322 12.6801 12.6881 12.8566 12.8830 12.9803 12.9840 13.0315 13.0637 13.0877 13.1236 13.2983 13.3294 13.7825 13.7927 15.0621 15.0735 16.3255 16.3362 16.6188 16.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.5298 0.4614 0.0255 0.0024 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 6919 PWs) bands (ev): -65.4295 -65.4295 -35.1882 -35.1881 -33.9826 -33.9825 -33.9824 -33.9824 -28.3622 -28.3621 -9.4739 -9.4732 -8.0750 -8.0737 -8.0566 -8.0564 7.4415 7.4490 8.5402 8.5511 9.5062 9.5189 9.7928 9.8018 9.8605 9.8615 10.1284 10.1373 10.5192 10.5273 10.6118 10.6164 10.6822 10.6857 10.8213 10.8229 10.8635 10.8664 10.9179 10.9238 11.0128 11.0254 11.0520 11.0821 11.2639 11.2724 11.3595 11.3651 11.8661 11.8787 11.9256 11.9592 12.0136 12.0454 12.1531 12.1789 12.2449 12.2515 12.6727 12.6952 12.7094 12.7231 12.8232 12.8251 12.8793 12.9018 12.9843 12.9886 13.0975 13.1106 13.4825 13.4837 14.3490 14.3497 14.5226 14.5303 16.4309 16.4404 16.4561 16.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9972 0.4554 0.3798 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 6904 PWs) bands (ev): -65.4283 -65.4283 -35.1881 -35.1881 -33.9826 -33.9825 -33.9824 -33.9823 -28.3623 -28.3622 -9.4731 -9.4724 -8.0732 -8.0719 -8.0561 -8.0560 7.1323 7.1376 8.8040 8.8143 9.4919 9.4931 9.7237 9.7263 9.8448 9.8492 10.0399 10.0456 10.5268 10.5290 10.6483 10.6689 10.7353 10.7368 10.7658 10.7711 10.8623 10.8889 10.9483 10.9634 11.0257 11.0351 11.1391 11.1400 11.3656 11.3663 11.5078 11.5218 11.8859 11.8943 11.9396 11.9544 12.0199 12.0234 12.1422 12.1677 12.2934 12.3027 12.5786 12.5912 12.6748 12.6784 12.8555 12.8603 12.8814 12.8995 13.0067 13.0136 13.1002 13.1180 13.4530 13.4641 14.1866 14.1882 14.8101 14.8308 16.1018 16.1073 16.4851 16.5006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9977 0.1391 0.0886 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 6913 PWs) bands (ev): -65.4291 -65.4291 -35.1882 -35.1881 -33.9827 -33.9825 -33.9824 -33.9824 -28.3622 -28.3621 -9.4739 -9.4730 -8.0724 -8.0708 -8.0593 -8.0589 7.2196 7.2246 9.0396 9.0488 9.2656 9.2700 9.9092 9.9238 9.9325 9.9498 10.1041 10.1075 10.5057 10.5215 10.5974 10.6193 10.6675 10.6806 10.7611 10.7918 10.8422 10.8662 10.9287 10.9521 11.0550 11.0707 11.1743 11.1822 11.3219 11.3430 11.4809 11.4901 11.7002 11.7164 11.8443 11.8643 11.9773 11.9979 12.0798 12.0896 12.2349 12.2397 12.4845 12.5081 12.6020 12.6184 12.8199 12.8660 12.9401 12.9548 13.0346 13.0659 13.1095 13.1281 13.3957 13.4339 13.9364 13.9413 14.8874 14.8993 16.2319 16.2358 16.5460 16.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9557 0.8800 0.0204 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 6915 PWs) bands (ev): -65.4294 -65.4294 -35.1882 -35.1881 -33.9827 -33.9826 -33.9824 -33.9824 -28.3619 -28.3618 -9.4753 -9.4746 -8.0747 -8.0734 -8.0609 -8.0607 7.6929 7.6983 8.7334 8.7400 9.3909 9.4046 9.9949 10.0002 10.1913 10.1980 10.2622 10.2685 10.4052 10.4159 10.5028 10.5079 10.6227 10.6392 10.7539 10.7574 10.8839 10.9031 10.9203 10.9327 10.9711 10.9739 11.0978 11.1102 11.2084 11.2177 11.2653 11.2782 11.5968 11.6120 11.6520 11.6553 11.9913 11.9951 12.0483 12.0698 12.1763 12.1928 12.3798 12.3915 12.5185 12.5366 12.8895 12.8995 12.9389 12.9481 13.0306 13.0339 13.1135 13.1268 13.4972 13.5308 14.2896 14.3075 14.4915 14.4923 16.2924 16.3029 16.4264 16.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9977 0.9594 0.9229 0.0272 0.0215 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 6880 PWs) bands (ev): -65.4269 -65.4269 -35.1882 -35.1881 -33.9826 -33.9825 -33.9824 -33.9823 -28.3618 -28.3617 -9.4763 -9.4752 -8.0747 -8.0727 -8.0636 -8.0632 8.2556 8.2559 8.4343 8.4586 9.3131 9.3386 9.9366 9.9424 10.2763 10.2776 10.3281 10.3305 10.3747 10.4005 10.4637 10.4876 10.5431 10.5510 10.5689 10.5842 10.7992 10.8182 10.8381 10.8619 11.0891 11.0903 11.1505 11.1932 11.2349 11.2794 11.3079 11.3762 11.5085 11.5574 11.5575 11.5651 11.8568 11.8837 11.9463 11.9815 12.3050 12.3188 12.3212 12.3340 12.6227 12.6461 12.8861 12.8893 12.9894 13.0208 13.0337 13.0369 13.1082 13.1326 13.5161 13.5545 13.6234 13.6419 15.0713 15.0743 16.2918 16.3077 16.5738 16.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9989 0.3661 0.0544 0.0218 0.0173 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 6904 PWs) bands (ev): -65.4286 -65.4286 -35.1882 -35.1881 -33.9827 -33.9825 -33.9824 -33.9824 -28.3619 -28.3618 -9.4756 -9.4744 -8.0744 -8.0722 -8.0621 -8.0614 7.9066 7.9225 8.6254 8.6404 9.2761 9.2807 9.8303 9.8392 10.0377 10.0415 10.2545 10.2622 10.4058 10.4136 10.5599 10.5703 10.5917 10.6216 10.6728 10.6883 10.7387 10.7779 10.9164 10.9777 11.0194 11.0752 11.1048 11.1412 11.2978 11.3512 11.4245 11.4557 11.6136 11.6262 11.7815 11.8150 11.8615 11.8963 11.9467 11.9661 12.2749 12.2875 12.5271 12.5322 12.6801 12.6881 12.8566 12.8830 12.9803 12.9840 13.0315 13.0637 13.0877 13.1236 13.2983 13.3294 13.7825 13.7927 15.0621 15.0735 16.3255 16.3362 16.6188 16.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.5299 0.4615 0.0255 0.0024 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 6895 PWs) bands (ev): -65.4280 -65.4280 -35.1882 -35.1881 -33.9826 -33.9825 -33.9824 -33.9824 -28.3619 -28.3618 -9.4756 -9.4744 -8.0745 -8.0721 -8.0621 -8.0614 7.8800 7.8963 8.7722 8.7821 9.1127 9.1240 9.8936 9.8964 10.0091 10.0096 10.1961 10.1997 10.4936 10.5093 10.5485 10.5658 10.5922 10.6283 10.6511 10.6724 10.7938 10.8174 10.8454 10.8799 10.9748 11.0038 11.1565 11.1645 11.3616 11.3636 11.5825 11.5981 11.6102 11.6438 11.7149 11.7312 11.8599 11.8839 11.9058 11.9153 12.2771 12.2887 12.4852 12.4889 12.6694 12.6771 12.8450 12.8770 12.9144 12.9254 13.0797 13.0916 13.1106 13.1257 13.2581 13.2582 14.4054 14.4167 14.4519 14.4559 16.3931 16.3962 16.5424 16.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9931 0.9845 0.0008 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 6904 PWs) bands (ev): -65.4286 -65.4286 -35.1882 -35.1881 -33.9827 -33.9825 -33.9824 -33.9824 -28.3619 -28.3618 -9.4756 -9.4744 -8.0744 -8.0722 -8.0621 -8.0614 7.9066 7.9225 8.6254 8.6404 9.2761 9.2807 9.8303 9.8392 10.0377 10.0415 10.2545 10.2622 10.4058 10.4136 10.5599 10.5703 10.5918 10.6216 10.6728 10.6883 10.7387 10.7779 10.9164 10.9776 11.0194 11.0752 11.1048 11.1412 11.2978 11.3512 11.4245 11.4557 11.6136 11.6262 11.7815 11.8150 11.8615 11.8963 11.9467 11.9661 12.2749 12.2875 12.5271 12.5322 12.6801 12.6881 12.8566 12.8830 12.9803 12.9840 13.0315 13.0637 13.0877 13.1236 13.2983 13.3294 13.7825 13.7927 15.0621 15.0735 16.3255 16.3362 16.6188 16.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.5298 0.4614 0.0255 0.0024 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9819 ev ! total energy = -690.58841808 Ry Harris-Foulkes estimate = -690.58841808 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.42374360 Ry hartree contribution = 158.65964426 Ry xc contribution = -207.41300613 Ry ewald contribution = -464.41026183 Ry smearing contrib. (-TS) = -0.00105077 Ry convergence has been achieved in 31 iterations Writing output data file YMnNi4.save init_run : 11.76s CPU 6.09s WALL ( 1 calls) electrons : 618.54s CPU 330.86s WALL ( 1 calls) Called by init_run: wfcinit : 10.66s CPU 5.49s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 504.04s CPU 271.23s WALL ( 31 calls) sum_band : 102.99s CPU 53.70s WALL ( 31 calls) v_of_rho : 0.38s CPU 0.19s WALL ( 32 calls) v_h : 0.01s CPU 0.01s WALL ( 32 calls) v_xc : 0.37s CPU 0.18s WALL ( 32 calls) newd : 10.84s CPU 5.56s WALL ( 32 calls) mix_rho : 0.38s CPU 0.20s WALL ( 31 calls) Called by c_bands: init_us_2 : 1.95s CPU 1.07s WALL ( 2016 calls) cegterg : 480.26s CPU 259.04s WALL ( 992 calls) Called by sum_band: sum_band:bec : 18.75s CPU 9.47s WALL ( 992 calls) addusdens : 2.62s CPU 1.66s WALL ( 31 calls) Called by *egterg: h_psi : 347.92s CPU 183.72s WALL ( 3133 calls) s_psi : 23.17s CPU 12.13s WALL ( 3133 calls) g_psi : 0.46s CPU 0.25s WALL ( 2109 calls) cdiaghg : 69.69s CPU 41.08s WALL ( 3101 calls) cegterg:over : 16.10s CPU 8.94s WALL ( 2109 calls) cegterg:upda : 11.07s CPU 6.18s WALL ( 2109 calls) cegterg:last : 4.80s CPU 2.94s WALL ( 1018 calls) cdiaghg:chol : 4.08s CPU 2.36s WALL ( 3101 calls) cdiaghg:inve : 2.40s CPU 1.45s WALL ( 3101 calls) cdiaghg:para : 4.33s CPU 2.70s WALL ( 6202 calls) Called by h_psi: h_psi:vloc : 293.97s CPU 155.52s WALL ( 3133 calls) h_psi:vnl : 52.72s CPU 27.62s WALL ( 3133 calls) add_vuspsi : 31.97s CPU 16.57s WALL ( 3133 calls) General routines calbec : 29.90s CPU 15.78s WALL ( 4125 calls) fft : 0.98s CPU 0.52s WALL ( 604 calls) fftw : 344.56s CPU 182.02s WALL ( 896476 calls) Parallel routines fft_scatter : 148.27s CPU 78.83s WALL ( 897080 calls) PWSCF : 10m36.38s CPU 5m45.13s WALL This run was terminated on: 4:18:11 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=